Abstract

We present a set of Gupta potentials fitted against highest-level ab initio data for interactions
of the alkaline earth metals: beryllium, magnesium, and calcium. Reference potential energy curves
have been computed for both pure and mixed dimers with the coupled cluster method including
corrections for basic set incompleteness and relativistic effects. To demonstrate their usability for
the efficient description of high-dimensional complex energy landscapes, the obtained potentials
have been used for the global optimization of 38- and 42-atom clusters. Both pure and mixed
compositions (binary and ternary clusters) were investigated. Distinctive trends in the structure of
the latter are discussed.